REMARK Name = BDB049322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.291 -0.531 -0.675 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.925 -0.888 0.197 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.031 0.003 -0.405 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.304 0.095 0.420 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.401 -0.251 -0.371 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.699 -0.268 0.096 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.894 0.056 1.437 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.808 0.365 2.270 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.487 0.050 2.088 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.981 -0.626 -1.633 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.571 -0.987 -2.368 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.502 0.374 1.764 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.598 -0.598 -1.738 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.981 -0.977 -2.721 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.249 1.343 -0.691 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.825 2.233 -1.834 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.620 3.427 -1.311 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -1.730 4.377 -0.509 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.609 3.656 0.241 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.019 2.224 0.584 0.00 0.00 +0.023 C ATOM 21 N LIG 1 0.101 0.876 -1.146 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.824 1.479 -0.745 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.241 -2.367 0.360 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.662 -2.841 1.615 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.764 -1.979 2.640 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.976 -4.186 1.820 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.500 -4.739 3.365 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.873 -5.092 0.769 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.455 -4.646 -0.483 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.141 -3.298 -0.686 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.683 -0.208 -0.750 0.00 0.00 -0.284 N ATOM 32 H LIG 1 2.406 0.122 -1.671 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.643 -0.655 0.056 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.742 -1.101 1.192 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 6.829 0.021 0.017 0.00 0.00 +0.037 A ATOM 36 C LIG 1 6.288 0.433 -1.205 0.00 0.00 +0.015 A ATOM 37 C LIG 1 4.911 0.344 -1.433 0.00 0.00 +0.024 A ATOM 38 C LIG 1 4.054 -0.152 -0.442 0.00 0.00 +0.033 A ATOM 39 C LIG 1 4.596 -0.549 0.781 0.00 0.00 +0.024 A ATOM 40 C LIG 1 5.976 -0.461 1.014 0.00 0.00 +0.015 A BRANCH 35 44 ATOM 41 N LIG 1 8.872 -0.638 1.184 0.00 0.00 -0.325 N ATOM 42 H LIG 1 9.884 -0.633 1.210 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 8.404 -1.438 1.583 0.00 0.00 +0.145 HD ATOM 44 C LIG 1 8.299 0.136 0.213 0.00 0.00 +0.242 C ATOM 45 O LIG 1 8.985 0.868 -0.489 0.00 0.00 -0.270 OA ENDBRANCH 35 44 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 4